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NIH-ZINC04103429

 MMsINC code: MMs02531979
Type: Ionized
Formula: C22H24FN6O2+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C[NH+](CC1=Cc2c(NC1=O)cc(cc2)C)CCO
InChI:   InChI=1/C22H23FN6O2/c1-15-2-5-17-11-18(22(31)24-20(17)10-15)13-28(8-9-30)14-21-25-26-27-29(21)12-16-3-6-19(23)7-4-16/h2-7,10-11,30H,8-9,12-14H2,1H3,(H,24,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.472 g/mol  logS: -3.87685  SlogP: 1.11462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808784  Sterimol/B1: 3.73665  Sterimol/B2: 4.75951  Sterimol/B3: 4.94606
  Sterimol/B4: 5.12106  Sterimol/L: 19.374 
 
 Surface and Volume Properties
  Accessible surface: 684.042  Positive charged surface: 418.606  Negative charged surface: 231.774  Volume: 398.375
  Hydrophobic surface: 553.788  Hydrophilic surface: 130.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02531978
NIH-ZINC04103429